Exploring potentially alternative non-canonical DNA duplex structures through simulation.

ABSTRACT: Hopkins proposed an alternative and chirally distinct family of double-stranded DNA (dsDNA) models that have antiparallel chains with 5'→3' senses opposite to those of the right-handed Watson-Crick (WC) family. Termed configuration II, this family of dsDNA models contains both right-handed (II-R) and left-handed (II-L) forms, with Z-DNA as an example of the latter. Relative interstrand binding energies for six DNA duplex models, two each of configuration I-R (standard WC canonical B-DNA), II-R, and II-L for the duplex d(CGCGAATTCGCG), have been estimated under identical conditions using MM-PBSA analysis from molecular dynamics trajectories using three different AMBER force fields. These simulations support the stereo chemical soundness of configuration II dsDNA forms. Recent force fields (

SUBMITTER: Galindo-Murillo R 

PROVIDER: S-EPMC7508566 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature